CID 73386645

Ctt-1057

Structural Information

Molecular Formula
C28H40FN4O14P
SMILES
C1=CC(=CC=C1C(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
InChI
InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
InChIKey
IZLOSIXADNUSCM-ACRUOGEOSA-N
Compound name
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[(4-fluorobenzoyl)amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

36
Patents

706.22626 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.23354 221.8
[M+Na]+ 729.21548 227.0
[M+NH4]+ 724.26008 252.1
[M+K]+ 745.18942 221.9
[M-H]- 705.21898 219.7
[M+Na-2H]- 727.20093 242.6
[M]+ 706.22571 224.3
[M]- 706.22681 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe